(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one

C23H33N5O2S — CID 40797422

IUPAC(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCc1sc2ncnc(N[C@H](C)C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2c1C
InChIInChI=1S/C23H33N5O2S/c1-15-17(3)31-21-19(15)20(24-14-25-21)26-16(2)22(29)28-12-8-18(9-13-28)23(30)27-10-6-4-5-7-11-27/h14,16,18H,4-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1
InChIKeyAXWXUUBIHQFAGE-MRXNPFEDSA-N
MW443.62 g/mol
LogP3.75
Rot. Bonds4

About (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one

(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one (PubChem CID 40797422) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
PubChem CID40797422
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCc1sc2ncnc(N[C@H](C)C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2c1C
InChIInChI=1S/C23H33N5O2S/c1-15-17(3)31-21-19(15)20(24-14-25-21)26-16(2)22(29)28-12-8-18(9-13-28)23(30)27-10-6-4-5-7-11-27/h14,16,18H,4-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1
InChIKeyAXWXUUBIHQFAGE-MRXNPFEDSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one with MolForge

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Related Compounds

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 42919480
1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081542
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 39081648
N-(1-cyclohexylethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 63540281
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2-methylpropyl)propanamide
CID 115571995
1,4-diazepan-1-yl-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone;hydrochloride
CID 119417339
(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
CID 6939424
N-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 712429
(2S)-1-piperidin-1-yl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propan-1-one
CID 95578449

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The IUPAC name of (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one (CID 40797422) is (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The canonical SMILES for (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one is Cc1sc2ncnc(N[C@H](C)C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2c1C.
What is the InChIKey of (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The InChIKey is AXWXUUBIHQFAGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-15-17(3)31-21-19(15)20(24-14-25-21)26-16(2)22(29)28-12-8-18(9-13-28)23(30)27-10-6-4-5-7-11-27/h14,16,18H,4-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one has a molecular weight of 443.62 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 40797422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).